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Ce2Al4Si2Pt3

Alexandria ALEX

Alex-ID: agm024190581 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Al4Si2Pt3
Alex-ID
agm024190581
Elements
4
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.92
ų
Cell a
12.1554
Å
Cell b
12.1554
Å
Cell c
4.1561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al4Si2Pt3
Ce
2.00 · 18.2%
Al
4.00 · 36.4%
Si
2.00 · 18.2%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.9716
eV/atom
Corrected total energy
-66.6472
eV
Raw total energy
-66.6472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.8027
Total magnetisation
0.6302
μB

Additional Information

Prototype ID

A2B2C3D4_10_spg65

Decomposition

CeAl8SiPt4 CeAl5Pt3 Ce2Si3Pt CeSi2Pt

Computed at

2024-09-13 11:18:43.160377

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024190581).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024190581
data_agm024190581
_cell_length_a     12.15540
_cell_length_b     12.15540
_cell_length_c     4.15612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.20966
_cell_volume       207.91539
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.82386 0.17614 0.50000 1.00000
  Ce2 Ce 0.17614 0.82386 0.50000 1.00000
  Al1 Al 0.56192 0.43808 0.50000 1.00000
  Al2 Al 0.43808 0.56192 0.50000 1.00000
  Al3 Al 0.93713 0.06287 0.00000 1.00000
  Al4 Al 0.06287 0.93713 0.00000 1.00000
  Si1 Si 0.72509 0.27491 0.00000 1.00000
  Si2 Si 0.27491 0.72509 0.00000 1.00000
  Pt1 Pt 0.62498 0.37502 0.00000 1.00000
  Pt2 Pt 0.37502 0.62498 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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